1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2,2,3-trimethylbut-3-en-1-one

• ChemBase编号: 749360
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C(C(=C)C)(C)C)CC2)N(C)C
• Canonical SMILES: CC(=C)C(C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)(C)C
• InChI: InChI=1S/C21H27N5O/c1-14(2)21(3,4)20(27)26-12-9-16-17(13-26)23-18(24-19(16)25(5)6)15-7-10-22-11-8-15/h7-8,10-11H,1,9,12-13H2,2-6H3
• InChIKey: NOBTYVOTFKVRBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2,2,3-trimethylbut-3-en-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2,2,3-trimethylbut-3-en-1-one
• 别名: N,N-dimethyl-2-(4-pyridinyl)-7-(2,2,3-trimethyl-3-butenoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5737236
• LogD (pH = 7.4): 3.601157
• Log P: 3.6015174
• 摩尔折射率: 118.9494 cm^3
• 极化性: 41.388687 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.13
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4